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NCID-ZINC04556823

 MMsINC code: MMs02391215
Type: Neutral
Formula: C10H15N3O5
SMILES:   O1C(CO)C(O)C(OC)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7+,8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.246 g/mol  logS: -0.41759  SlogP: -1.614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839874  Sterimol/B1: 2.40368  Sterimol/B2: 3.19758  Sterimol/B3: 3.64191
  Sterimol/B4: 8.42951  Sterimol/L: 12.7329 
 
 Surface and Volume Properties
  Accessible surface: 451.404  Positive charged surface: 330.179  Negative charged surface: 121.225  Volume: 222.5
  Hydrophobic surface: 230.583  Hydrophilic surface: 220.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.